Information card for entry 7027781

Structure parameters

• Chemical name: (2,9-dimethyl-1,10-phenanthroline)(2-cyanoguanidine)copper(I) tetrafluoroborate ether adduct (2/1)
• Formula: C16 H15 B Cu F4 N3
• Calculated formula: C16 H15 B Cu F4 N3
• SMILES: [Cu]1([n]2c(ccc3ccc4ccc([n]1c4c23)C)C)[N]#CC.[B](F)(F)(F)[F-]
• Title of publication: The role of π‒π stacking interactions in stabilising trigonal planar copper(I) in Cu(BF4)‒2,9-dimethyl-1,10-phenanthroline‒nitrile systems†
• Authors of publication: Blake, Alexander J.; Hubberstey, Peter; Li, Wan-Sheung; Quinlan, Daniel J.; Russell, Claire E.; Sampson, Claire L.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 23
• Pages of publication: 4261
• a: 11.848 ± 0.016 Å
• b: 19.296 ± 0.003 Å
• c: 7.506 ± 0.011 Å
• α: 90°
• β: 108.29 ± 0.02°
• γ: 90°
• Cell volume: 1629 ± 3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for all reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1804
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No